(1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile

C22H35NO — CID 151953861

IUPAC(1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C#N)CCCC[C@@H]32)C1
InChIInChI=1S/C22H35NO/c1-21(24)11-9-17-15(13-21)7-8-19-18(17)10-12-22(2)16(14-23)5-3-4-6-20(19)22/h15-20,24H,3-13H2,1-2H3/t15-,16+,17+,18-,19-,20+,21-,22-/m1/s1
InChIKeyTXFMVIKPPQROSQ-LXXDKWMWSA-N
MW329.53 g/mol
LogP5.31
Rot. Bonds

About (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile

(1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile (PubChem CID 151953861) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile.

Molecular Properties

Compound Name(1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile
PubChem CID151953861
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name(1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile
SMILESC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C#N)CCCC[C@@H]32)C1
InChIInChI=1S/C22H35NO/c1-21(24)11-9-17-15(13-21)7-8-19-18(17)10-12-22(2)16(14-23)5-3-4-6-20(19)22/h15-20,24H,3-13H2,1-2H3/t15-,16+,17+,18-,19-,20+,21-,22-/m1/s1
InChIKeyTXFMVIKPPQROSQ-LXXDKWMWSA-N
XLogP5.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,2S,7R,8S,11R,15R,17R)-15-hydroxy-8,15-dimethyl-7-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]ethanone
CID 163825803
(1R,2S,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carboxamide
CID 163723871
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
(3R,8R,9R,10S,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146297452
(3R,5R,8R,9R,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163555255
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
(3R,5R,8R,9R,10S,13S,14S,17R)-17-[2-(hydroxymethyl)cyclopropyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163383690
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
1-[(1R,2S,5R,7S,10R,11S,13S,14S)-5-hydroxy-5,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 155668586
(3R,5R,8R,9R,10S,13S,14S,17S)-N-cyclohexyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134175633
2-cyclohexyl-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158528530
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile?
The IUPAC name of (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile (CID 151953861) is (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile.
What is the SMILES notation for (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile?
The canonical SMILES for (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile is C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C#N)CCCC[C@@H]32)C1.
What is the InChIKey of (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile?
The InChIKey is TXFMVIKPPQROSQ-LXXDKWMWSA-N. The full InChI is InChI=1S/C22H35NO/c1-21(24)11-9-17-15(13-21)7-8-19-18(17)10-12-22(2)16(14-23)5-3-4-6-20(19)22/h15-20,24H,3-13H2,1-2H3/t15-,16+,17+,18-,19-,20+,21-,22-/m1/s1.
What are the key properties of (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile?
(1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile has a molecular weight of 329.53 g/mol, XLogP of 5.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S,11R,12S,15R,17R)-15-hydroxy-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-7-carbonitrile is sourced from PubChem (CID 151953861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).